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You searched for: subject:"Density-functional theory"
[texts]Density functional approach to the many-body problem - Robert van Leeuwen
We give an overview of the fundamental concepts of density functional theory. We give a careful discussion of the several density functionals and their di�erentiability properties. We show that for nondegenerate ground states we can calculate the necessary functional derivatives by means of linear response theory, but that there are some di�erentiability problems for degenerate ground states. These problems can be overcome by extending the domains of the functionals...
Keywords: Density Functional Theory
Downloads: 9
[texts]Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals. - R. O. Jones
Introduction to Density Functional Theory and Exchange-Correlation Energy Functionals. Lecture Notes Collection FreeScience.info ID2046 Obtained from http://www.fz-juelich.de/nic-series/volume31/jones.pdf http://www.freescience.info/go.php?pagename=books&id=2046
Keywords: Density Functional Theory
Downloads: 10
[texts]Density functional theories and self-energy approaches - R. W. Godby and P. Garc�a-Gonz�lez
In this chapter, after a brief introduction to MBPT and Hedin�s GW approximation, we will summarise some peculiar aspects of the Kohn�Sham XC energy functional, showing that some of them can be illuminated using MBPT. Then, we will discuss how to obtain ground-state total energies from GW. Finally, we will present a way to combine techniques from many-body and density-functional theories within a generalised version of Kohn�Sham (KS) DFT...
Keywords: Density Functional Theory
Downloads: 18
[texts]Electron Density Functional Theory - Roi Baer
Contents: INTRODUCTORY BACKGROUND TOPICS;MY FIRST DENSITY FUNCTIONAL: THOMAS-FERMI THEORY;MANY-ELECTRON WAVE FUNCTIONS; THE HARTREE-FOCK THEORY; ADVANCED TOPICS IN HARTREE-FOCK THEORY;THE HOHENBERG-KOHN DENSITY THEORY; THE KOHN-SHAM METHOD; APPROXIMATE CORRELATION ENERGY FUNCTIONALS; GENERALIZED KOHN-SHAM APPROACHES; MORE ON THE DFT CORRELATION ENERGY; TDDFT. Lecture Notes Collection FreeScience.info ID2117 Obtained from http://www.fh.huji.ac.il/~roib/LectureNotes/DFT/DFT_Course_Roi_Baer.pdf htt...
Keywords: Density Functional Theory
Downloads: 55
[texts]The ABC of DFT - Kieron Burke and friends
A very good book about DFT. It should be particularly useful for users, who wish to understand the fundamental theory in a little more depth, in order to make intelligent decisions about which calculations to run. It should also be useful for developers, in allowing new students and postdocs to teach themselves basic DFT any time, on their own. Lecture Notes Collection FreeScience.info ID562 Obtained from http://www.chem.uci.edu/~kieron/dftold2/materials/bookABCDFT/gamma/g1.pdf http://www.freesc...
Keywords: Density Functional Theory
Downloads: 63
[texts]Influence of Sodium Loading on CO Adsorption over Faujasite Zeolite Supported Gold Monomers: a Density Functional Study
The interaction of carbon monoxide with the gold monomer in two oxidation states 0 and +1 both in the gas phase and on an NaY zeolite support is studied using density functional theory (DFT).Three structures of the zeolite having different Na ion loading are considered.CO vibrational frequency shows a blue shift on going from the oxidation state 0 to +1.The CO binding energy values of 1.19 and 1.21 eV for the oxidation state 0 are higher than the corresponding values in the oxidation state +1.Th...
Keywords: NaY Zeolite; Gold Monomer; CO Adsorption; Density Functional Theory
Downloads: 10
[movies]MIT 3.021J Introduction to Modeling and Simulation, Spring 2012 - MIT Open
View the complete course: http://ocw.mit.edu/3-021JS12Instructor: Jeffrey GrossmanThe second half of the course, taught by Prof Jeff Grossman, covers atomistic quantum modeling of materials, and explores some areas of application based on computational models.License: Creative Commons BY-NC-SAMore information at http://ocw.mit.edu/termsMore courses at http://ocw.mit.edu
Keywords: quantum mechanics; quantum chemistry; density functional theory; hamiltonian mechanics; quantum modeling; Schrödinger; density functional theory; nanotechnology; solar thermal fuels; renewable energy
Downloads: 2,354
[movies]3.320 Atomistic Computer Modeling of Materials, Spring 2005
This course uses the theory and application of atomistic computer simulations to model, understand, and predict the properties of real materials. Specific topics include: energy models from classical potentials to first-principles approaches; density functional theory and the total-energy pseudopotential method; errors and accuracy of quantitative predictions: thermodynamic ensembles, Monte Carlo sampling and molecular dynamics simulations; free energy and phase transitions; fluctuations and tra...
Keywords: simulation; computer simulation; atomistic computer simulations; Density-functional theory; DFT; Hartree-Fock; total-energy pseudopotential; thermodynamics; thermodynamic ensembles; quantum mechanics; first-principles; Monte Carlo sampling; molecular dynamics; finite temperature; Free energies; phase transitions; Coarse-graining; mesoscale model; nanotube; alloy
Downloads: 13,236
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